1-(1-methyl-5-{[3-(4-methylphenoxy)azetidin-1-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 580154
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(cn(c(c1)CN1CC(C1)Oc1ccc(cc1)C)C)C(=O)C
• Canonical SMILES: Cc1ccc(cc1)OC1CN(C1)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C18H22N2O2/c1-13-4-6-17(7-5-13)22-18-11-20(12-18)10-16-8-15(14(2)21)9-19(16)3/h4-9,18H,10-12H2,1-3H3
• InChIKey: YHDCAMQQCRXHRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-5-{[3-(4-methylphenoxy)azetidin-1-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-methyl-5-{[3-(4-methylphenoxy)azetidin-1-yl]methyl}pyrrol-3-yl)ethanone
• 别名: 1-(1-methyl-5-{[3-(4-methylphenoxy)azetidin-1-yl]methyl}-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.896888
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.478369
• LogD (pH = 7.4): 2.737032
• Log P: 2.7415645
• 摩尔折射率: 87.8311 cm^3
• 极化性: 33.734066 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.08
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 5